ethyl 3-chloro-2-ethoxy-6-fluorobenzoate

C11H12ClFO3 — CID 163198213

IUPACethyl 3-chloro-2-ethoxy-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(Cl)c1OCC
InChIInChI=1S/C11H12ClFO3/c1-3-15-10-7(12)5-6-8(13)9(10)11(14)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIGDUXBBYTDFSGV-UHFFFAOYSA-N
MW246.66 g/mol
LogP3.05
Rot. Bonds4

About ethyl 3-chloro-2-ethoxy-6-fluorobenzoate

ethyl 3-chloro-2-ethoxy-6-fluorobenzoate (PubChem CID 163198213) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is ethyl 3-chloro-2-ethoxy-6-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-ethoxy-6-fluorobenzoate
PubChem CID163198213
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Nameethyl 3-chloro-2-ethoxy-6-fluorobenzoate
SMILESCCOC(=O)c1c(F)ccc(Cl)c1OCC
InChIInChI=1S/C11H12ClFO3/c1-3-15-10-7(12)5-6-8(13)9(10)11(14)16-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIGDUXBBYTDFSGV-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 6-bromo-2-chloro-3-fluorobenzoate
CID 129321242
ethyl 6-chloro-3-fluoroquinoline-4-carboxylate
CID 164533136
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 6-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164894969

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-ethoxy-6-fluorobenzoate?
The IUPAC name of ethyl 3-chloro-2-ethoxy-6-fluorobenzoate (CID 163198213) is ethyl 3-chloro-2-ethoxy-6-fluorobenzoate.
What is the SMILES notation for ethyl 3-chloro-2-ethoxy-6-fluorobenzoate?
The canonical SMILES for ethyl 3-chloro-2-ethoxy-6-fluorobenzoate is CCOC(=O)c1c(F)ccc(Cl)c1OCC.
What is the InChIKey of ethyl 3-chloro-2-ethoxy-6-fluorobenzoate?
The InChIKey is IGDUXBBYTDFSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-3-15-10-7(12)5-6-8(13)9(10)11(14)16-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-2-ethoxy-6-fluorobenzoate?
ethyl 3-chloro-2-ethoxy-6-fluorobenzoate has a molecular weight of 246.66 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-ethoxy-6-fluorobenzoate is sourced from PubChem (CID 163198213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).